Euphorbia esula, ingenol derivative
PubChem CID: 44369392
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| Compound Synonyms | Ingenol dibenzoate, Ingenol 3,20-dibenzoate, Euphorbia esula, ingenol derivative, 59086-90-7, CHEMBL347361, GLXC-15947, NSC262646, NSC266220, NSC-262646, NSC-266220, ((1aR,2S,5R,5aS,6S,9R,10aR)-6-(Benzoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl)methyl benzoate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4S,5S,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C34H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIMKEHNOTHXONN-HNIMUKOUSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -4.565 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.335 |
| Compound Name | Euphorbia esula, ingenol derivative |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6414463658536596 |
| Inchi | InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33?,34+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients